CID 55289210

1,4-dioxepan-6-amine hydrochloride

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

C1COCC(CO1)N

InChI

InChI=1S/C5H11NO2/c6-5-3-7-1-2-8-4-5/h5H,1-4,6H2

InChIKey

MWEMWEUKFQJVMW-UHFFFAOYSA-N

Compound name

1,4-dioxepan-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 117.07898 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	118.086256	117.5
[M+Na]+	140.068198	120.6
[M-H]-	116.071704	122.3
[M+NH4]+	135.112803	135.1
[M+K]+	156.042138	126.9
[M+H-H2O]+	100.076240	112.3
[M+HCOO]-	162.077181	137.1
[M+CH3COO]-	176.092831	171.1
[M+Na-2H]-	138.053646	125.7
[M]+	117.07843142	110.9
[M]-	117.07952858	110.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe